Abstract

A formalism of MRCPA(4) presented in the recent study of one of the authors (K. T.) and Mochizuki is reconsidered and coupling terms which appear in calculating excited states will be improved for the sake of guaranteeing size consistency in case of separating a molecular system into two fragments. The method is applied to calculating adiabatic potential curves of the lower three 1Σ+ states of the FH molecule and the lowest two 3Πg states of the F2 molecule. They include avoided crossing between Rydberg and valence-type states. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 661–668, 1999

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